Ceposide D

Details

• Internal ID: 7059a0a2-6589-433b-988d-8c1872428b5f
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: 2-[2-[6-[4,5-dihydroxy-2-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl)oxyoxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(CO7)O)O)OC8C(C(C(C(O8)C)OC9C(C(C(C(O9)CO)O)OC2C(C(C(C(O2)CO)O)O)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)C)C)C)OC1
• SMILES (Isomeric): CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(CO7)O)O)OC8C(C(C(C(O8)C)OC9C(C(C(C(O9)CO)O)OC2C(C(C(C(O2)CO)O)O)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)C)C)C)OC1
• InChI: InChI=1S/C56H90O26/c1-21-8-13-56(72-19-21)22(2)34-30(82-56)15-28-26-7-6-24-14-25(9-11-54(24,4)27(26)10-12-55(28,34)5)74-52-47(35(61)29(60)20-71-52)80-49-44(70)41(67)45(23(3)73-49)78-53-48(81-51-43(69)40(66)37(63)32(17-58)76-51)46(38(64)33(18-59)77-53)79-50-42(68)39(65)36(62)31(16-57)75-50/h6,21-23,25-53,57-70H,7-20H2,1-5H3
• InChI Key: ZMXQNYSKYBAHKJ-UHFFFAOYSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₆H₉₀O₂₆
• Molecular Weight: 1179.30 g/mol
• Exact Mass: 1178.57203297 g/mol
• Topological Polar Surface Area (TPSA): 394.00 Ų
• XlogP: -1.70

Synonyms

• DTXSID601099151
• 122018-50-2
• alpha-L-Arabinopyranoside, (3beta,25R)-spirost-5-en-3-yl O-beta-D-glucopyranosyl-(1-->2)-O-[beta-D-glucopyranosyl-(1-->3)]-O-beta-D-galactopyranosyl-(1-->4)-O-6-deoxy-alpha-L-mannopyranosyl-(1-->2)-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.80%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.13%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	98.03%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.46%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	93.31%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.10%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.90%	94.45%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	89.45%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.47%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.73%	86.33%
CHEMBL2581	P07339	Cathepsin D	86.70%	98.95%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	86.56%	95.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.45%	95.89%
CHEMBL1914	P06276	Butyrylcholinesterase	86.22%	95.00%
CHEMBL5255	O00206	Toll-like receptor 4	85.00%	92.50%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	84.77%	91.24%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	84.30%	89.05%
CHEMBL237	P41145	Kappa opioid receptor	83.72%	98.10%
CHEMBL233	P35372	Mu opioid receptor	83.25%	97.93%
CHEMBL332	P03956	Matrix metalloproteinase-1	81.81%	94.50%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.53%	100.00%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	81.29%	97.50%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	80.73%	86.92%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.59%	94.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.18%	92.94%

Plants that contains it

• Allium cepa

Cross-Links

• PubChem: 14283960
• LOTUS: LTS0192218
• wikiData: Q105379807